iterations/neb0_image06_iter62.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image06
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.217732246484 0.526253372414 0.329872368438} C1 1 1
14 {} {0.271045617617 0.488827036344 0.288179273919} Si1 2 1
14 {} {0.171083858836 0.534988930579 0.249685189079} Si2 3 1
8 {} {0.283921148887 0.518862389164 0.188785223984} O1 4 1
8 {} {0.3086707422 0.513312330703 0.361809955533} O2 5 1
6 {} {0.270233534476 0.39565078227 0.283294075173} C2 6 1
6 {} {0.139934049135 0.455038177051 0.231529356706} C3 7 1
8 {} {0.195679391032 0.562340023615 0.156375293623} O3 8 1
8 {} {0.135507481647 0.594991310898 0.278723112271} O4 9 1
14 {} {0.360366086078 0.537903870495 0.363442183128} Si3 10 1
7 {} {0.393544981195 0.471680743755 0.399454514776} N1 11 1
14 {} {0.444073421585 0.470843338988 0.34558682628} Si4 12 1
14 {} {0.376456565614 0.420160594629 0.488584109671} Si5 13 1
7 {} {0.348507102358 0.458976915427 0.574486910205} N2 14 1
7 {} {0.453205059036 0.55428896592 0.330646379632} N3 15 1
1 {} {0.206695290827 0.498046357806 0.389003111513} H1 16 1
1 {} {0.226393666398 0.576867382731 0.35345823489} H2 17 1
1 {} {0.259312581306 0.542165305409 0.159352763271} H3 18 1
1 {} {0.264884102944 0.372456492414 0.348945252929} H4 19 1
1 {} {0.30189388759 0.376417119329 0.256461321169} H5 20 1
1 {} {0.243521123367 0.378650070047 0.238189278629} H6 21 1
1 {} {0.113368836246 0.461537876925 0.181689027882} H7 22 1
1 {} {0.124316936183 0.438069498272 0.294039053648} H8 23 1
1 {} {0.161851445222 0.414509584189 0.208292044817} H9 24 1
1 {} {0.176902804625 0.584497602277 0.112484225447} H10 25 1
1 {} {0.107281822296 0.58096853205 0.304828565931} H11 26 1
1 {} {0.376112791287 0.558472263816 0.273597811588} H12 27 1
1 {} {0.36314595867 0.596178685526 0.426332921688} H13 28 1
1 {} {0.477185666677 0.438090916392 0.403903315688} H14 29 1
1 {} {0.446743437983 0.434519205104 0.257694472961} H15 30 1
1 {} {0.34503896381 0.368695741388 0.454353820117} H16 31 1
1 {} {0.41670479503 0.387994025654 0.528215945952} H17 32 1
1 {} {0.316919511963 0.475495464364 0.564798752964} H18 33 1
1 {} {0.364010290129 0.489679092007 0.618871557465} H19 34 1
1 {} {0.484499758228 0.568081234035 0.314806854581} H20 35 1
1 {} {0.441213441834 0.586162254807 0.374050409575} H21 36 1
6 {} {0.652502041272 0.642207241334 0.482345815956} C4 37 1
14 {} {0.611087400402 0.577095395989 0.444730578987} Si6 38 1
14 {} {0.642906130946 0.728008780013 0.435881672135} Si7 39 1
8 {} {0.595025505543 0.587128197687 0.339467300486} O5 40 1
8 {} {0.630484640886 0.501269187595 0.458865315398} O6 41 1
6 {} {0.560235437377 0.580789823843 0.514297173469} C5 42 1
6 {} {0.592968261325 0.775495695873 0.480249243909} C6 43 1
8 {} {0.637798210855 0.71565492457 0.325743567879} O7 44 1
8 {} {0.688115470976 0.775488087202 0.449467313441} O8 45 1
14 {} {0.634680613603 0.422377203364 0.430914749898} Si8 46 1
7 {} {0.587899211447 0.372505108641 0.448899925329} N4 47 1
14 {} {0.568006193375 0.321983182562 0.360528934885} Si9 48 1
14 {} {0.562978300255 0.367141500397 0.554704906253} Si10 49 1
7 {} {0.598968293721 0.385966573403 0.643152135413} N5 50 1
7 {} {0.602495551732 0.259419091039 0.321929346653} N6 51 1
1 {} {0.645971107202 0.644175041722 0.55479894414} H22 52 1
1 {} {0.688418328755 0.631486742148 0.475213425057} H23 53 1
1 {} {0.608728009503 0.623982719148 0.30689718173} H24 54 1
1 {} {0.56647285303 0.587766636909 0.584850773099} H25 55 1
1 {} {0.543827902479 0.53205178215 0.503016313772} H26 56 1
1 {} {0.537308158003 0.618600552592 0.490891896591} H27 57 1
1 {} {0.59168259177 0.82614907146 0.451154130739} H28 58 1
1 {} {0.594731188424 0.781965648276 0.553036562844} H29 59 1
1 {} {0.560477287535 0.752144140893 0.46567097797} H30 60 1
1 {} {0.643451946084 0.752817293806 0.285881478565} H31 61 1
1 {} {0.687972787903 0.806314410836 0.498548415085} H32 62 1
1 {} {0.644464047109 0.416416157475 0.333272706304} H33 63 1
1 {} {0.673335181868 0.399126103785 0.484921446912} H34 64 1
1 {} {0.526195748866 0.289620561731 0.393113564486} H35 65 1
1 {} {0.559743384559 0.36507409158 0.280258462942} H36 66 1
1 {} {0.526063264515 0.415863552368 0.564649570661} H37 67 1
1 {} {0.545993043565 0.297485462296 0.566655488846} H38 68 1
1 {} {0.604425151139 0.434614237498 0.658152530443} H39 69 1
1 {} {0.626024512809 0.357618123987 0.656077733467} H40 70 1
1 {} {0.626782838335 0.269819665625 0.276797760378} H41 71 1
1 {} {0.61149894734 0.220007585177 0.360946816259} H42 72 1
@end
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Constraints string {a b c A B G}
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Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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